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	hartrees
Energy at 0K	-532.137400
Energy at 298.15K
HF Energy	-532.137400
Nuclear repulsion energy	155.096805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3552	41.29
2	A	3616	3429	55.91
3	A	3210	3044	2.50
4	A	3150	2987	13.74
5	A	3078	2919	16.45
6	A	1681	1594	186.78
7	A	1528	1449	16.44
8	A	1506	1428	15.02
9	A	1439	1364	131.95
10	A	1429	1355	99.51
11	A	1357	1287	62.42
12	A	1057	1002	2.23
13	A	1033	979	7.24
14	A	1008	956	25.00
15	A	758	718	8.60
16	A	645	612	18.94
17	A	509	483	6.67
18	A	439	416	1.51
19	A	378	358	3.05
20	A	339	321	215.40
21	A	59	56	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.063	-0.014
S2	-1.362	-0.116	0.001
C3	1.233	-1.106	-0.001
N4	0.876	1.267	-0.001
H5	0.803	-1.939	-0.555
H6	2.212	-0.856	-0.422
H7	1.379	-1.436	1.033
H8	1.878	1.373	-0.003
H9	0.303	2.097	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6555	1.5062	1.3418	2.1380	2.1757	2.1315	2.0637	2.0342
S2	1.6555		2.7777	2.6308	2.8847	3.6750	3.2129	3.5661	2.7694
C3	1.5062	2.7777		2.3998	1.0890	1.0952	1.0948	2.5615	3.3353
N4	1.3418	2.6308	2.3998		3.2542	2.5443	2.9376	1.0080	1.0087
H5	2.1380	2.8847	1.0890	3.2542		1.7817	1.7627	3.5252	4.1082
H6	2.1757	3.6750	1.0952	2.5443	1.7817		1.7746	2.2930	3.5457
H7	2.1315	3.2129	1.0948	2.9376	1.7627	1.7746		3.0355	3.8272
H8	2.0637	3.5661	2.5615	1.0080	3.5252	2.2930	3.0355		1.7339
H9	2.0342	2.7694	3.3353	1.0087	4.1082	3.5457	3.8272	1.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.898	C1	C3	H6	112.555
C1	C3	H7	109.043	C1	N4	H8	122.223
C1	N4	H9	119.187	S2	C1	C3	122.866
S2	C1	N4	122.396	C3	C1	N4	114.714
H5	C3	H6	109.322	H5	C3	H7	107.637
H6	C3	H7	108.251	H8	N4	H9	118.580

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.165
2	S	-0.245
3	C	-0.577
4	N	-0.717
5	H	0.230
6	H	0.175
7	H	0.220
8	H	0.365
9	H	0.383

	x	y	z	Total
	4.624	1.513	0.103	4.867
CHELPG
AIM
ESP

	x	y	z
x	9.465	0.769	-0.023
y	0.769	6.311	-0.011
z	-0.023	-0.011	3.824

<r²>	107.993
(<r²>)^1/2	10.392

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)